[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate

C20H19ClO4 — CID 90023548

IUPAC[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate
SMILESCCOC(=O)Cc1c(OC(=O)c2cccc(Cl)c2)ccc2c1CCC2
InChIInChI=1S/C20H19ClO4/c1-2-24-19(22)12-17-16-8-4-5-13(16)9-10-18(17)25-20(23)14-6-3-7-15(21)11-14/h3,6-7,9-11H,2,4-5,8,12H2,1H3
InChIKeyOSPLOWLHJFXDOH-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.15
Rot. Bonds5

About [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate

[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate (PubChem CID 90023548) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate
PubChem CID90023548
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Name[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate
SMILESCCOC(=O)Cc1c(OC(=O)c2cccc(Cl)c2)ccc2c1CCC2
InChIInChI=1S/C20H19ClO4/c1-2-24-19(22)12-17-16-8-4-5-13(16)9-10-18(17)25-20(23)14-6-3-7-15(21)11-14/h3,6-7,9-11H,2,4-5,8,12H2,1H3
InChIKeyOSPLOWLHJFXDOH-UHFFFAOYSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91727051
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
[2-(2-oxopropyl)phenyl] 3-chlorobenzoate
CID 687479
5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
CID 54855059
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
ethyl (2Z)-2-(3-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetate
CID 70574061
ethyl 2,3-dihydro-1H-indene-4-carboxylate
CID 10888742
(4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate
CID 129452366
ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 43218423
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate?
The IUPAC name of [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate (CID 90023548) is [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate.
What is the SMILES notation for [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate?
The canonical SMILES for [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate is CCOC(=O)Cc1c(OC(=O)c2cccc(Cl)c2)ccc2c1CCC2.
What is the InChIKey of [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate?
The InChIKey is OSPLOWLHJFXDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-2-24-19(22)12-17-16-8-4-5-13(16)9-10-18(17)25-20(23)14-6-3-7-15(21)11-14/h3,6-7,9-11H,2,4-5,8,12H2,1H3.
What are the key properties of [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate?
[4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate has a molecular weight of 358.82 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1H-inden-5-yl] 3-chlorobenzoate is sourced from PubChem (CID 90023548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).